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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_80542_bgbmin.cif
# energy = 0.026989
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           8.6018
_cell_length_b           10.5604
_cell_length_c           9.1407
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9720
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06293 0.12474 0.08348
O O_11_1 0.00000 0.12448 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.25005 0.12449 0.08354
O O_12_2 0.00007 0.25010 0.00035
Si Si2 0.43718 0.12478 0.08342
O O_22_1 0.50000 0.12489 0.25000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.026989

_iza_sc_FrameworkDensity = 19.269334

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 18 8.601844218 10.560397371 9.140742731 1.570307408 0.062931022 0.124740797 0.083483175 0.437176386 0.124780995 0.083416585 0.124479494 0.250048599 0.124490668 0.083535554 0.000073806 0.250099144 0.000347774 0.124886963 0.026989500
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 9 0
# 0 0 1
# 0 17 1
# 1 6 1
# 1 13 1

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15_2_80542 Dupes Run TOTOPOL

CIF file